Geometry & MOs

Info

ID:	42564
PubChem CID:	8149709
Reduced:	OSN3C16H21 (1)
Stoich.:	ABC3D16E21 (1)
Weight, g/mol:	304.148359
ΔH_f, kcal/mol:	-14.29
Dipole, Da:	2.34
IP(EA), eV:	-8.61(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

cyclopropyl-[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]azanium

Drug info:

PubChemData

Smile

C[C@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@@H](C)NC4CC4

DOS

IR

Vibrations